2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide

C21H22Cl2N2O2S — CID 3448947

About 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide

2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide (PubChem CID 3448947) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide
• PubChem CID: 3448947
• Molecular Formula: C21H22Cl2N2O2S
• Molecular Weight: 437.39 g/mol
• Exact Mass: 436.08
• IUPAC Name: 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide
• SMILES: CC(Cl)C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C1CC1
• InChI: InChI=1S/C21H22Cl2N2O2S/c1-13(22)21(27)25(16-6-7-16)12-19(26)24-10-8-18-17(9-11-28-18)20(24)14-2-4-15(23)5-3-14/h2-5,9,11,13,16,20H,6-8,10,12H2,1H3
• InChIKey: UCWXMQAQDSTURQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide?

The IUPAC name of 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide (CID 3448947) is 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide.

What is the SMILES notation for 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide?

The canonical SMILES for 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide is CC(Cl)C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C1CC1.

What is the InChIKey of 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide?

The InChIKey is UCWXMQAQDSTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-13(22)21(27)25(16-6-7-16)12-19(26)24-10-8-18-17(9-11-28-18)20(24)14-2-4-15(23)5-3-14/h2-5,9,11,13,16,20H,6-8,10,12H2,1H3.

What are the key properties of 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide?

2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide has a molecular weight of 437.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 3448947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).